2Q8H
Structure of pyruvate dehydrogenase kinase isoform 1 in complex with dichloroacetate (DCA)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | SBC-3 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 98.323, 98.323, 110.559 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.232 |
| Rwork | 0.230 |
| R-free | 0.27700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2q8f |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.378 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.561 | |
| Number of reflections | 37074 | |
| Completeness [%] | 99.4 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.6 | 293 | 0.42 M NaK tartrate, 0.1 M Na citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
